MMsINC Database Search


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MMsINC code: MMs00242076

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

Oc1nc2cc(ccc2cc1CN(C(=O)c1ccccc1C)CCO)C

InChI:

InChI=1/C21H22N2O3/c1-14-7-8-16-12-17(20(25)22-19(16)11-14)13-23(9-10-24)21(26)18-6-4-3-5-15(18)2/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.916 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.47607	SlogP: 3.45834	Reactive groups: 0

Topological Properties
Globularity: 0.125752	Sterimol/B1: 2.58934	Sterimol/B2: 4.15926	Sterimol/B3: 5.17597
Sterimol/B4: 5.79476	Sterimol/L: 17.197

Surface and Volume Properties
Accessible surface: 606.081	Positive charged surface: 396.31	Negative charged surface: 203.794	Volume: 343.375
Hydrophobic surface: 490.49	Hydrophilic surface: 115.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.